1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid

C12H17N3O3 — CID 136958313

IUPAC1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCCc1nc(N2CCC(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-2-9-13-10(7-11(16)14-9)15-5-3-8(4-6-15)12(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyMPEJXRGYLCNXNN-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.63
Rot. Bonds3

About 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 136958313) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID136958313
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCCc1nc(N2CCC(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-2-9-13-10(7-11(16)14-9)15-5-3-8(4-6-15)12(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyMPEJXRGYLCNXNN-UHFFFAOYSA-N
XLogP0.63
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethylpiperidin-4-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 22618160
2-(6-oxo-4-piperidin-1-yl-1H-pyrimidin-2-yl)acetic acid
CID 136345078
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 136672024
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 136672027
2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136672028
2-ethyl-4-[4-(1-hydroxyethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772448
4-[4-(1-hydroxyethyl)piperidin-1-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136772449
4-[4-(1-hydroxyethyl)piperidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136772454
1-(2-Amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136776188
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792253
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792255
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792257

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid (CID 136958313) is 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is CCc1nc(N2CCC(C(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is MPEJXRGYLCNXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-9-13-10(7-11(16)14-9)15-5-3-8(4-6-15)12(17)18/h7-8H,2-6H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid?
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 136958313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).